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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:53:34 UTC

Update Date

2021-09-26 23:08:35 UTC

HMDB ID

HMDB0254535

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoctramine

Description

Methoctramine belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a significant number of articles have been published on Methoctramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoctramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoctramine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112115532D          

 42 43  0  0  0  0            999 V2000
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0254535
     RDKit          3D
Methoctramine
104105  0  0  0  0  0  0  0  0999 V2000
   13.6400    0.6659    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0998    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -1.3818   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -2.1350   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -3.4436   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1619   -3.9825   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   -3.2494   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717   -1.9317   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965   -1.1890   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    0.0186    0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907    0.5593    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.9897   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    1.4498    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.3812    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.9169    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -0.9983   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.5854   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    0.7628   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.0404   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.1560   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.1654   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.4441   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.1389    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.0414    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.5777    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.4739    1.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    2.3984    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    1.6224   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    2.6146   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    3.1921   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6930    2.3131    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5395    0.9698    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8474    0.3444    0.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3339   -0.3744   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7148   -0.7345   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6262    0.2760    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9624    0.0472    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4531   -1.2316    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5680   -2.2583   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2135   -2.0157   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3368   -2.9832   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4176   -4.3468   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5770    0.0627    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4383    1.1963    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7040    1.5322   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5291   -1.6969   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178   -4.0153   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -5.0167   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397   -3.7035   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5149   -0.9342   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1935   -1.3082   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112115532D          

 42 43  0  0  0  0            999 V2000
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254535

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3

> <INCHI_KEY>
RPMBYDYUVKEZJA-UHFFFAOYSA-N

> <FORMULA>
C36H62N4O2

> <MOLECULAR_WEIGHT>
582.918

> <EXACT_MASS>
582.487277252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.33722032355115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
7.136031536666666

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.05898688183106

> <JCHEM_POLAR_SURFACE_AREA>
66.58

> <JCHEM_REFRACTIVITY>
180.35619999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254535
     RDKit          3D
Methoctramine
104105  0  0  0  0  0  0  0  0999 V2000
   13.6400    0.6659    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0998    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -1.3818   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -2.1350   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -3.4436   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1619   -3.9825   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   -3.2494   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717   -1.9317   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965   -1.1890   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    0.0186    0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907    0.5593    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.9897   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    1.4498    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.3812    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.9169    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -0.9983   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.5854   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    0.7628   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.0404   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.1560   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.1654   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.4441   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.1389    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.0414    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.5777    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.4739    1.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5874    1.6224   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    2.6146   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    3.1921   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6930    2.3131    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 36 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.337 -32.340   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.338 -30.030   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      26.674 -30.800   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      38.677 -30.030   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      48.012 -30.800   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.680 -30.800   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.013 -30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.347 -30.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      49.346 -33.110   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0254535
HETATM    1  C1  UNL     1      13.640   0.666   0.598  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.494  -0.100   0.376  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.395  -1.382  -0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1      13.531  -2.135  -0.381  1.00  0.00           C  
HETATM    5  C4  UNL     1      13.418  -3.444  -0.816  1.00  0.00           C  
HETATM    6  C5  UNL     1      12.162  -3.982  -0.961  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.026  -3.249  -0.692  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.172  -1.932  -0.258  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.897  -1.189  -0.104  1.00  0.00           C  
HETATM   10  N1  UNL     1      10.099   0.019   0.716  1.00  0.00           N  
HETATM   11  C9  UNL     1       8.791   0.559   1.164  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.000   0.990  -0.012  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.605   1.450   0.377  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.820   0.381   1.102  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.693  -0.917   0.414  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.170  -0.998  -0.943  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.893  -0.585  -1.317  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.509   0.763  -1.233  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.252   1.040  -2.088  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.141   0.156  -1.754  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.497   0.165  -0.431  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.241   1.444  -0.023  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.876   1.139   1.347  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.884   0.041   1.130  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.031   0.578   0.273  1.00  0.00           C  
HETATM   26  N3  UNL     1      -3.750   1.474   1.171  1.00  0.00           N  
HETATM   27  C23 UNL     1      -4.554   2.398   0.490  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.587   1.622  -0.374  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.472   2.615  -1.047  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.523   3.192  -0.169  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.693   2.313   0.039  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.539   0.970   0.628  1.00  0.00           C  
HETATM   33  N4  UNL     1      -9.847   0.344   0.720  1.00  0.00           N  
HETATM   34  C29 UNL     1     -10.334  -0.374  -0.458  1.00  0.00           C  
HETATM   35  C30 UNL     1     -11.715  -0.734  -0.111  1.00  0.00           C  
HETATM   36  C31 UNL     1     -12.626   0.276   0.203  1.00  0.00           C  
HETATM   37  C32 UNL     1     -13.962   0.047   0.391  1.00  0.00           C  
HETATM   38  C33 UNL     1     -14.453  -1.232   0.267  1.00  0.00           C  
HETATM   39  C34 UNL     1     -13.568  -2.258  -0.049  1.00  0.00           C  
HETATM   40  C35 UNL     1     -12.213  -2.016  -0.236  1.00  0.00           C  
HETATM   41  O2  UNL     1     -11.337  -2.983  -0.516  1.00  0.00           O  
HETATM   42  C36 UNL     1     -11.418  -4.347  -0.682  1.00  0.00           C  
HETATM   43  H1  UNL     1      14.577   0.063   0.667  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.438   1.196   1.618  1.00  0.00           H  
HETATM   45  H3  UNL     1      13.704   1.532  -0.078  1.00  0.00           H  
HETATM   46  H4  UNL     1      14.529  -1.697  -0.281  1.00  0.00           H  
HETATM   47  H5  UNL     1      14.318  -4.015  -1.046  1.00  0.00           H  
HETATM   48  H6  UNL     1      12.012  -5.017  -1.281  1.00  0.00           H  
HETATM   49  H7  UNL     1      10.040  -3.703  -0.794  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.237  -1.881   0.487  1.00  0.00           H  
HETATM   51  H9  UNL     1       9.515  -0.934  -1.085  1.00  0.00           H  
HETATM   52  H10 UNL     1      10.387   0.757  -0.041  1.00  0.00           H  
HETATM   53  H11 UNL     1       9.059   1.493   1.753  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.311  -0.141   1.859  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.484   1.908  -0.456  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.925   0.281  -0.845  1.00  0.00           H  
HETATM   57  H15 UNL     1       6.083   1.943  -0.418  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.785   2.246   1.162  1.00  0.00           H  
HETATM   59  H17 UNL     1       6.379   0.168   2.069  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.870   0.773   1.433  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.686  -1.474   0.428  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.066  -1.572   1.098  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.943  -0.627  -1.671  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.163  -2.156  -1.162  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.193  -1.308  -1.056  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.408   1.208  -0.231  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.302   1.363  -1.759  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.051   2.104  -1.995  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.586   0.799  -3.137  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.476  -0.942  -1.978  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.354   0.270  -2.553  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.120  -0.744  -0.343  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.275   0.077   0.415  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.470   2.289   0.169  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.006   1.767  -0.707  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.115   0.850   2.078  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.364   2.077   1.673  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.557  -0.912   0.808  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.425  -0.154   2.145  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.689  -0.250  -0.103  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.644   1.066  -0.625  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.341   0.833   1.777  1.00  0.00           H  
HETATM   83  H41 UNL     1      -3.997   3.095  -0.170  1.00  0.00           H  
HETATM   84  H42 UNL     1      -5.172   2.970   1.258  1.00  0.00           H  
HETATM   85  H43 UNL     1      -6.075   0.980   0.389  1.00  0.00           H  
HETATM   86  H44 UNL     1      -5.001   1.059  -1.106  1.00  0.00           H  
HETATM   87  H45 UNL     1      -6.919   2.248  -1.990  1.00  0.00           H  
HETATM   88  H46 UNL     1      -5.807   3.483  -1.425  1.00  0.00           H  
HETATM   89  H47 UNL     1      -7.884   4.151  -0.584  1.00  0.00           H  
HETATM   90  H48 UNL     1      -7.054   3.490   0.822  1.00  0.00           H  
HETATM   91  H49 UNL     1      -9.277   2.315  -0.919  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.383   2.883   0.747  1.00  0.00           H  
HETATM   93  H51 UNL     1      -7.987   0.236  -0.051  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.119   1.012   1.642  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.713  -0.404   1.498  1.00  0.00           H  
HETATM   96  H54 UNL     1      -9.712  -1.191  -0.739  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.346   0.375  -1.333  1.00  0.00           H  
HETATM   98  H56 UNL     1     -12.181   1.302   0.273  1.00  0.00           H  
HETATM   99  H57 UNL     1     -14.645   0.851   0.604  1.00  0.00           H  
HETATM  100  H58 UNL     1     -15.512  -1.472   0.384  1.00  0.00           H  
HETATM  101  H59 UNL     1     -14.023  -3.268  -0.118  1.00  0.00           H  
HETATM  102  H60 UNL     1     -12.383  -4.800  -0.399  1.00  0.00           H  
HETATM  103  H61 UNL     1     -11.055  -4.761  -1.630  1.00  0.00           H  
HETATM  104  H62 UNL     1     -10.702  -4.872   0.082  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9
CONECT    9   10   50   51
CONECT   10   11   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95
CONECT   34   35   96   97
CONECT   35   36   36   40
CONECT   36   37   98
CONECT   37   38   38   99
CONECT   38   39  100
CONECT   39   40   40  101
CONECT   40   41
CONECT   41   42
CONECT   42  102  103  104
END

HMDB0254535
     RDKit          3D
Methoctramine
104105  0  0  0  0  0  0  0  0999 V2000
   13.6400    0.6659    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0998    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -1.3818   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -2.1350   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -3.4436   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1619   -3.9825   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   -3.2494   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717   -1.9317   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965   -1.1890   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    0.0186    0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907    0.5593    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.9897   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    1.4498    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.3812    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.9169    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -0.9983   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.5854   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    0.7628   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.0404   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.1560   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.1654   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5538    2.3984    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5395    0.9698    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9192    2.2479   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9872    0.2362   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7116   -1.1910   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-bis(6-((2-methoxybenzyl)amino)hexyl)-1,8-octanediamine	HMDB
N,N'-bis(6-((2-methoxybenzyl)amino)hexyl)-1,8-octanediamine tetrahydrochloride	HMDB
Methoctramine free base	HMDB
Methoctramine hydrochloride	HMDB

Chemical Formula

C₃₆H₆₂N₄O₂

Average Molecular Weight

582.918

Monoisotopic Molecular Weight

582.487277252

IUPAC Name

1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane

Traditional Name

1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC

InChI Identifier

InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3

InChI Key

RPMBYDYUVKEZJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Phenoxy compound
Aralkylamine
Alkyl aryl ether
Secondary amine
Ether
Secondary aliphatic amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:73339 )
tetraamine (CHEBI:73339 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.09	ALOGPS
logP	7.14	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	11.06	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	66.58 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	180.36 m³·mol⁻¹	ChemAxon
Polarizability	75.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.648	30932474
DeepCCS	[M-H]-	229.908	30932474
DeepCCS	[M-2H]-	264.706	30932474
DeepCCS	[M+Na]+	240.059	30932474
AllCCS	[M+H]+	241.6	32859911
AllCCS	[M+H-H2O]+	240.8	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.5	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	222.8	32859911
AllCCS	[M+HCOO]-	227.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methoctramine	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC	4524.4	Standard polar	33892256
Methoctramine	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC	4489.4	Standard non polar	33892256
Methoctramine	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC1=CC=CC=C1OC	4723.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methoctramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	4892.2	Semi standard non polar	33892256
Methoctramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	4766.3	Standard non polar	33892256
Methoctramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	5463.5	Standard polar	33892256
Methoctramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	4840.8	Semi standard non polar	33892256
Methoctramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	4761.1	Standard non polar	33892256
Methoctramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	5484.0	Standard polar	33892256
Methoctramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4870.4	Semi standard non polar	33892256
Methoctramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4572.8	Standard non polar	33892256
Methoctramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5302.4	Standard polar	33892256
Methoctramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4806.1	Semi standard non polar	33892256
Methoctramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4560.7	Standard non polar	33892256
Methoctramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5325.1	Standard polar	33892256
Methoctramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4805.8	Semi standard non polar	33892256
Methoctramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4560.4	Standard non polar	33892256
Methoctramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5325.1	Standard polar	33892256
Methoctramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4768.4	Semi standard non polar	33892256
Methoctramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4546.5	Standard non polar	33892256
Methoctramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5348.3	Standard polar	33892256
Methoctramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4858.1	Semi standard non polar	33892256
Methoctramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4406.8	Standard non polar	33892256
Methoctramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5177.2	Standard polar	33892256
Methoctramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4781.5	Semi standard non polar	33892256
Methoctramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4406.1	Standard non polar	33892256
Methoctramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5199.8	Standard polar	33892256
Methoctramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4881.2	Semi standard non polar	33892256
Methoctramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4311.5	Standard non polar	33892256
Methoctramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5061.0	Standard polar	33892256
Methoctramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5071.2	Semi standard non polar	33892256
Methoctramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	4837.8	Standard non polar	33892256
Methoctramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5447.6	Standard polar	33892256
Methoctramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5036.0	Semi standard non polar	33892256
Methoctramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	4836.7	Standard non polar	33892256
Methoctramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5457.0	Standard polar	33892256
Methoctramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5292.4	Semi standard non polar	33892256
Methoctramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4760.2	Standard non polar	33892256
Methoctramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5326.4	Standard polar	33892256
Methoctramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5248.3	Semi standard non polar	33892256
Methoctramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4752.6	Standard non polar	33892256
Methoctramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5339.1	Standard polar	33892256
Methoctramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5248.1	Semi standard non polar	33892256
Methoctramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4752.8	Standard non polar	33892256
Methoctramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5339.1	Standard polar	33892256
Methoctramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5212.0	Semi standard non polar	33892256
Methoctramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4740.6	Standard non polar	33892256
Methoctramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5351.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 10V, Positive-QTOF	splash10-001i-0100390000-265119a37ff0e4bb69c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 20V, Positive-QTOF	splash10-008a-0402690000-9913c135ca7af66bab55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 40V, Positive-QTOF	splash10-00di-2900000000-cf537219265654077002	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 10V, Negative-QTOF	splash10-001i-0000490000-a777a3f9d5cabc7b18a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 20V, Negative-QTOF	splash10-0059-0100590000-96674a1352fe8ac875ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoctramine 40V, Negative-QTOF	splash10-0079-0906520000-7e776ed536bf74ecd025	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methoctramine

METLIN ID

Not Available

PubChem Compound

4108

PDB ID

Not Available

ChEBI ID

73339

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methoctramine (HMDB0254535)

MOL for HMDB0254535 (Methoctramine)

3D MOL for HMDB0254535 (Methoctramine)

3D SDF for HMDB0254535 (Methoctramine)

3D-SDF for HMDB0254535 (Methoctramine)

PDB for HMDB0254535 (Methoctramine)

3D PDB for HMDB0254535 (Methoctramine)

SMILES for HMDB0254535 (Methoctramine)

INCHI for HMDB0254535 (Methoctramine)

Structure for HMDB0254535 (Methoctramine)

3D Structure for HMDB0254535 (Methoctramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra